(3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone

C20H17BrN2O2 — CID 90683422

IUPAC(3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone
SMILESO=C(c1cccc(Br)c1)c1ncccc1OCCCc1ccncc1
InChIInChI=1S/C20H17BrN2O2/c21-17-6-1-5-16(14-17)20(24)19-18(7-2-10-23-19)25-13-3-4-15-8-11-22-12-9-15/h1-2,5-12,14H,3-4,13H2
InChIKeyBIXYNZMDRRSKMV-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.48
Rot. Bonds7

About (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone

(3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone (PubChem CID 90683422) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone
PubChem CID90683422
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name(3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone
SMILESO=C(c1cccc(Br)c1)c1ncccc1OCCCc1ccncc1
InChIInChI=1S/C20H17BrN2O2/c21-17-6-1-5-16(14-17)20(24)19-18(7-2-10-23-19)25-13-3-4-15-8-11-22-12-9-15/h1-2,5-12,14H,3-4,13H2
InChIKeyBIXYNZMDRRSKMV-UHFFFAOYSA-N
XLogP4.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone?
The IUPAC name of (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone (CID 90683422) is (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone is O=C(c1cccc(Br)c1)c1ncccc1OCCCc1ccncc1.
What is the InChIKey of (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone?
The InChIKey is BIXYNZMDRRSKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c21-17-6-1-5-16(14-17)20(24)19-18(7-2-10-23-19)25-13-3-4-15-8-11-22-12-9-15/h1-2,5-12,14H,3-4,13H2.
What are the key properties of (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone?
(3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone has a molecular weight of 397.27 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 90683422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).